[gmx-users] problem to execute the parallelized CPMD in Gromacs/CPMD interface
yun-an.yan at uni-rostock.de
Tue Jun 3 17:05:36 CEST 2008
Hi Christian Seifert,
Thank you for your quick response.
Hi Yun-an Yan.
>There seems to be someting wrong with you mpi library. You should
>(on the machine, which really executes the mpi command later) and
>After that, you should recompile cpmd and gromacs (--with-qmmm-cpmd).
>That should do it.
This is what I have done when I built the package. Gromacs/CPMD runs
when the non-parallelized CPMD is used. Aslo execution of the command
/usr/local/mpich64/bin/mpirun -np 4 /usr/local/bin/cpmd_mpi.x
yields the right result for the single step.
>> The content of the runcpmd is like that:
>> yunan at baldwin$ cat runcpmd
>> #! /bin/sh
>> /usr/local/mpich64/bin/mpirun -np 4 /usr/local/bin/cpmd_mpi.x
>> CPMD_inp.run .
>> It runs well when I touch the file QMSTART and execute runcpmd
>Which command did you use to start gromacs? You have to start mdrun
Right. I just submit the job like
/usr/local/Gromacs/bin/mdrun -v -s ...
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